(2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C22H22N6O2 — CID 138550614

About (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 138550614) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
• PubChem CID: 138550614
• Molecular Formula: C22H22N6O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
• SMILES: N#C[C@@]1(c2ccc3cnn(-c4cc(N5CCO[C@@H](CO)C5)ncn4)c3c2)CC12CC2
• InChI: InChI=1S/C22H22N6O2/c23-13-22(12-21(22)3-4-21)16-2-1-15-9-26-28(18(15)7-16)20-8-19(24-14-25-20)27-5-6-30-17(10-27)11-29/h1-2,7-9,14,17,29H,3-6,10-12H2/t17-,22-/m1/s1
• InChIKey: WXHQENLWWKVPPA-VGOFRKELSA-N
• XLogP: 1.96
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?

The IUPAC name of (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 138550614) is (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

What is the SMILES notation for (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?

The canonical SMILES for (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is N#C[C@@]1(c2ccc3cnn(-c4cc(N5CCO[C@@H](CO)C5)ncn4)c3c2)CC12CC2.

What is the InChIKey of (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?

The InChIKey is WXHQENLWWKVPPA-VGOFRKELSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-13-22(12-21(22)3-4-21)16-2-1-15-9-26-28(18(15)7-16)20-8-19(24-14-25-20)27-5-6-30-17(10-27)11-29/h1-2,7-9,14,17,29H,3-6,10-12H2/t17-,22-/m1/s1.

What are the key properties of (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?

(2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 138550614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).